3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

C18H21NO3S2 — CID 56500560

IUPAC3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCCOCCC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2
InChIInChI=1S/C18H21NO3S2/c1-2-22-10-9-15(20)19-18-16(17(21)14-8-5-11-23-14)12-6-3-4-7-13(12)24-18/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20)
InChIKeyNGNFSHWCVGSIOC-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.28
Rot. Bonds7

About 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (PubChem CID 56500560) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.

Molecular Properties

Compound Name3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
PubChem CID56500560
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCCOCCC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2
InChIInChI=1S/C18H21NO3S2/c1-2-22-10-9-15(20)19-18-16(17(21)14-8-5-11-23-14)12-6-3-4-7-13(12)24-18/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20)
InChIKeyNGNFSHWCVGSIOC-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropylsulfonyl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 112830740
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697892
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 55505294
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate
CID 154795505
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
CID 55608040
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
CID 55505440
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The IUPAC name of 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (CID 56500560) is 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.
What is the SMILES notation for 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The canonical SMILES for 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is CCOCCC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2.
What is the InChIKey of 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The InChIKey is NGNFSHWCVGSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-2-22-10-9-15(20)19-18-16(17(21)14-8-5-11-23-14)12-6-3-4-7-13(12)24-18/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide has a molecular weight of 363.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is sourced from PubChem (CID 56500560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).